NPs Basic Information
|
Name |
Daldiniol G
|
| Molecular Formula | C12H12O3 | |
| IUPAC Name* |
2-(hydroxymethyl)-8-methoxynaphthalen-1-ol
|
|
| SMILES |
COc1cccc2ccc(CO)c(O)c12
|
|
| InChI |
InChI=1S/C12H12O3/c1-15-10-4-2-3-8-5-6-9(7-13)12(14)11(8)10/h2-6,13-14H,7H2,1H3
|
|
| InChIKey |
IGSSRYFCOJWULN-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 204.22 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.79 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.683 | MDCK Permeability: | 0.00001470 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.109 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.677 | Plasma Protein Binding (PPB): | 89.29% |
| Volume Distribution (VD): | 0.738 | Fu: | 11.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.25 | CYP2C19-substrate: | 0.431 |
| CYP2C9-inhibitor: | 0.119 | CYP2C9-substrate: | 0.798 |
| CYP2D6-inhibitor: | 0.489 | CYP2D6-substrate: | 0.89 |
| CYP3A4-inhibitor: | 0.207 | CYP3A4-substrate: | 0.365 |
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ADMET: Excretion
| Clearance (CL): | 11.555 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.023 |
| Drug-inuced Liver Injury (DILI): | 0.242 | AMES Toxicity: | 0.741 |
| Rat Oral Acute Toxicity: | 0.164 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.898 | Carcinogencity: | 0.894 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.952 |
| Respiratory Toxicity: | 0.225 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002077 |  |
0.580 | D04JEE |  |
0.297 | ||
| ENC003034 |  |
0.528 | D0DJ1B |  |
0.290 | ||
| ENC001512 |  |
0.491 | D0Q9ON |  |
0.289 | ||
| ENC002352 |  |
0.415 | D0E9CD |  |
0.286 | ||
| ENC002351 |  |
0.415 | D05CKR |  |
0.286 | ||
| ENC000683 |  |
0.407 | D09VXM |  |
0.282 | ||
| ENC004820 |  |
0.394 | D08SKH |  |
0.275 | ||
| ENC001367 |  |
0.386 | D08CCE |  |
0.275 | ||
| ENC000168 |  |
0.385 | D04DKH |  |
0.270 | ||
| ENC002901 |  |
0.377 | D01SAT |  |
0.270 | ||